2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol

C17H21NO3 — CID 62329504

IUPAC2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol
SMILESCCCOc1ccc(NC(C)c2cc(O)ccc2O)cc1
InChIInChI=1S/C17H21NO3/c1-3-10-21-15-7-4-13(5-8-15)18-12(2)16-11-14(19)6-9-17(16)20/h4-9,11-12,18-20H,3,10H2,1-2H3
InChIKeyXHQYIZHLQPRSMC-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.06
Rot. Bonds6

About 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol

2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol (PubChem CID 62329504) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol
PubChem CID62329504
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol
SMILESCCCOc1ccc(NC(C)c2cc(O)ccc2O)cc1
InChIInChI=1S/C17H21NO3/c1-3-10-21-15-7-4-13(5-8-15)18-12(2)16-11-14(19)6-9-17(16)20/h4-9,11-12,18-20H,3,10H2,1-2H3
InChIKeyXHQYIZHLQPRSMC-UHFFFAOYSA-N
XLogP4.06
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[1-(4-propoxyanilino)ethyl]phenol
CID 62327278
2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol
CID 43693728
5-fluoro-2-[1-(4-propoxyanilino)ethyl]phenol
CID 63068191
4-chloro-2-[1-(4-ethoxyanilino)ethyl]phenol
CID 2948111
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
N-propan-2-yl-4-propoxyaniline
CID 21311809
N-butan-2-yl-4-propoxyaniline
CID 21311789
2-[1-(4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63066351
N-(1,1-difluoropropan-2-yl)-4-propoxyaniline
CID 102869475
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
CID 107679453

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol (CID 62329504) is 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol is CCCOc1ccc(NC(C)c2cc(O)ccc2O)cc1.
What is the InChIKey of 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol?
The InChIKey is XHQYIZHLQPRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-10-21-15-7-4-13(5-8-15)18-12(2)16-11-14(19)6-9-17(16)20/h4-9,11-12,18-20H,3,10H2,1-2H3.
What are the key properties of 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol?
2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol has a molecular weight of 287.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 62329504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).